9,10-bis(diethoxyphosphorylmethyl)anthracene;4-(N-(4-formylphenyl)-4-methylanilino)benzaldehyde;methane;4-methyl-N-[4-[2-[10-(2-phenylethenyl)anthracen-9-yl]ethenyl]phenyl]-N-[4-(2-phenylethenyl)phenyl]aniline

C97H92N2O8P2 — CID 159250783

IUPAC9,10-bis(diethoxyphosphorylmethyl)anthracene;4-(N-(4-formylphenyl)-4-methylanilino)benzaldehyde;methane;4-methyl-N-[4-[2-[10-(2-phenylethenyl)anthracen-9-yl]ethenyl]phenyl]-N-[4-(2-phenylethenyl)phenyl]aniline
SMILESC.CCOP(=O)(Cc1c2ccccc2c(CP(=O)(OCC)OCC)c2ccccc12)OCC.Cc1ccc(N(c2ccc(C=Cc3ccccc3)cc2)c2ccc(C=Cc3c4ccccc4c(C=Cc4ccccc4)c4ccccc34)cc2)cc1.Cc1ccc(N(c2ccc(C=O)cc2)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C51H39N.C24H32O6P2.C21H17NO2.CH4/c1-38-20-30-43(31-21-38)52(44-32-24-41(25-33-44)23-22-39-12-4-2-5-13-39)45-34-26-42(27-35-45)29-37-51-48-18-10-8-16-46(48)50(47-17-9-11-19-49(47)51)36-28-40-14-6-3-7-15-40;1-5-27-31(25,28-6-2)17-23-19-13-9-11-15-21(19)24(22-16-12-10-14-20(22)23)18-32(26,29-7-3)30-8-4;1-16-2-8-19(9-3-16)22(20-10-4-17(14-23)5-11-20)21-12-6-18(15-24)7-13-21;/h2-37H,1H3;9-16H,5-8,17-18H2,1-4H3;2-15H,1H3;1H4
InChIKeyKVGRZHUMKVUPCS-UHFFFAOYSA-N
MW1475.76 g/mol
LogP27.53
Rot. Bonds26

About 9,10-bis(diethoxyphosphorylmethyl)anthracene;4-(N-(4-formylphenyl)-4-methylanilino)benzaldehyde;methane;4-methyl-N-[4-[2-[10-(2-phenylethenyl)anthracen-9-yl]ethenyl]phenyl]-N-[4-(2-phenylethenyl)phenyl]aniline

9,10-bis(diethoxyphosphorylmethyl)anthracene;4-(N-(4-formylphenyl)-4-methylanilino)benzaldehyde;methane;4-methyl-N-[4-[2-[10-(2-phenylethenyl)anthracen-9-yl]ethenyl]phenyl]-N-[4-(2-phenylethenyl)phenyl]aniline (PubChem CID 159250783) has the molecular formula C97H92N2O8P2 and a molecular weight of 1475.76 g/mol. Its IUPAC name is 9,10-bis(diethoxyphosphorylmethyl)anthracene;4-(N-(4-formylphenyl)-4-methylanilino)benzaldehyde;methane;4-methyl-N-[4-[2-[10-(2-phenylethenyl)anthracen-9-yl]ethenyl]phenyl]-N-[4-(2-phenylethenyl)phenyl]aniline.

Molecular Properties

Compound Name9,10-bis(diethoxyphosphorylmethyl)anthracene;4-(N-(4-formylphenyl)-4-methylanilino)benzaldehyde;methane;4-methyl-N-[4-[2-[10-(2-phenylethenyl)anthracen-9-yl]ethenyl]phenyl]-N-[4-(2-phenylethenyl)phenyl]aniline
PubChem CID159250783
Molecular FormulaC97H92N2O8P2
Molecular Weight1475.76 g/mol
Exact Mass1474.63
IUPAC Name9,10-bis(diethoxyphosphorylmethyl)anthracene;4-(N-(4-formylphenyl)-4-methylanilino)benzaldehyde;methane;4-methyl-N-[4-[2-[10-(2-phenylethenyl)anthracen-9-yl]ethenyl]phenyl]-N-[4-(2-phenylethenyl)phenyl]aniline
SMILESC.CCOP(=O)(Cc1c2ccccc2c(CP(=O)(OCC)OCC)c2ccccc12)OCC.Cc1ccc(N(c2ccc(C=Cc3ccccc3)cc2)c2ccc(C=Cc3c4ccccc4c(C=Cc4ccccc4)c4ccccc34)cc2)cc1.Cc1ccc(N(c2ccc(C=O)cc2)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C51H39N.C24H32O6P2.C21H17NO2.CH4/c1-38-20-30-43(31-21-38)52(44-32-24-41(25-33-44)23-22-39-12-4-2-5-13-39)45-34-26-42(27-35-45)29-37-51-48-18-10-8-16-46(48)50(47-17-9-11-19-49(47)51)36-28-40-14-6-3-7-15-40;1-5-27-31(25,28-6-2)17-23-19-13-9-11-15-21(19)24(22-16-12-10-14-20(22)23)18-32(26,29-7-3)30-8-4;1-16-2-8-19(9-3-16)22(20-10-4-17(14-23)5-11-20)21-12-6-18(15-24)7-13-21;/h2-37H,1H3;9-16H,5-8,17-18H2,1-4H3;2-15H,1H3;1H4
InChIKeyKVGRZHUMKVUPCS-UHFFFAOYSA-N
XLogP27.53
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001475.76
LogP ≤ 527.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)benzaldehyde
CID 102447385
2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 91118277
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 14366502
[4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 59302166
1-N,3-N,5-N-tris(4-methylphenyl)-1-N,3-N,5-N-tris[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3,5-triamine
CID 121421564
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(4-methyl-N-[4-[(1Z,3Z)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-[4-[(1Z,3Z)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 118284207
2,4-dimethyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 58177582
N-[4-[2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]phenyl]-2-ethyl-6-methyl-N-phenylaniline
CID 89327832
1-N,4-N-bis[4-[2-(4-methylphenyl)ethenyl]phenyl]-1-N,4-N-bis[4-(2-phenylethenyl)phenyl]naphthalene-1,4-diamine
CID 72522022
9-N,9-N,20-N-tris(4-methylphenyl)-20-N-[4-[(E)-2-phenylethenyl]phenyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene-9,20-diamine
CID 20733622
2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methyl-1,3-benzothiazole;4-(dimethylamino)benzaldehyde;N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline;methane
CID 158148314
4-[10-[10-[(E)-2-phenylethenyl]anthracen-9-yl]anthracen-9-yl]-N,N-bis[4-[10-[10-[(E)-2-phenylethenyl]anthracen-9-yl]anthracen-9-yl]phenyl]aniline
CID 59742127

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(diethoxyphosphorylmethyl)anthracene;4-(N-(4-formylphenyl)-4-methylanilino)benzaldehyde;methane;4-methyl-N-[4-[2-[10-(2-phenylethenyl)anthracen-9-yl]ethenyl]phenyl]-N-[4-(2-phenylethenyl)phenyl]aniline?
The IUPAC name of 9,10-bis(diethoxyphosphorylmethyl)anthracene;4-(N-(4-formylphenyl)-4-methylanilino)benzaldehyde;methane;4-methyl-N-[4-[2-[10-(2-phenylethenyl)anthracen-9-yl]ethenyl]phenyl]-N-[4-(2-phenylethenyl)phenyl]aniline (CID 159250783) is 9,10-bis(diethoxyphosphorylmethyl)anthracene;4-(N-(4-formylphenyl)-4-methylanilino)benzaldehyde;methane;4-methyl-N-[4-[2-[10-(2-phenylethenyl)anthracen-9-yl]ethenyl]phenyl]-N-[4-(2-phenylethenyl)phenyl]aniline.
What is the SMILES notation for 9,10-bis(diethoxyphosphorylmethyl)anthracene;4-(N-(4-formylphenyl)-4-methylanilino)benzaldehyde;methane;4-methyl-N-[4-[2-[10-(2-phenylethenyl)anthracen-9-yl]ethenyl]phenyl]-N-[4-(2-phenylethenyl)phenyl]aniline?
The canonical SMILES for 9,10-bis(diethoxyphosphorylmethyl)anthracene;4-(N-(4-formylphenyl)-4-methylanilino)benzaldehyde;methane;4-methyl-N-[4-[2-[10-(2-phenylethenyl)anthracen-9-yl]ethenyl]phenyl]-N-[4-(2-phenylethenyl)phenyl]aniline is C.CCOP(=O)(Cc1c2ccccc2c(CP(=O)(OCC)OCC)c2ccccc12)OCC.Cc1ccc(N(c2ccc(C=Cc3ccccc3)cc2)c2ccc(C=Cc3c4ccccc4c(C=Cc4ccccc4)c4ccccc34)cc2)cc1.Cc1ccc(N(c2ccc(C=O)cc2)c2ccc(C=O)cc2)cc1.
What is the InChIKey of 9,10-bis(diethoxyphosphorylmethyl)anthracene;4-(N-(4-formylphenyl)-4-methylanilino)benzaldehyde;methane;4-methyl-N-[4-[2-[10-(2-phenylethenyl)anthracen-9-yl]ethenyl]phenyl]-N-[4-(2-phenylethenyl)phenyl]aniline?
The InChIKey is KVGRZHUMKVUPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39N.C24H32O6P2.C21H17NO2.CH4/c1-38-20-30-43(31-21-38)52(44-32-24-41(25-33-44)23-22-39-12-4-2-5-13-39)45-34-26-42(27-35-45)29-37-51-48-18-10-8-16-46(48)50(47-17-9-11-19-49(47)51)36-28-40-14-6-3-7-15-40;1-5-27-31(25,28-6-2)17-23-19-13-9-11-15-21(19)24(22-16-12-10-14-20(22)23)18-32(26,29-7-3)30-8-4;1-16-2-8-19(9-3-16)22(20-10-4-17(14-23)5-11-20)21-12-6-18(15-24)7-13-21;/h2-37H,1H3;9-16H,5-8,17-18H2,1-4H3;2-15H,1H3;1H4.
What are the key properties of 9,10-bis(diethoxyphosphorylmethyl)anthracene;4-(N-(4-formylphenyl)-4-methylanilino)benzaldehyde;methane;4-methyl-N-[4-[2-[10-(2-phenylethenyl)anthracen-9-yl]ethenyl]phenyl]-N-[4-(2-phenylethenyl)phenyl]aniline?
9,10-bis(diethoxyphosphorylmethyl)anthracene;4-(N-(4-formylphenyl)-4-methylanilino)benzaldehyde;methane;4-methyl-N-[4-[2-[10-(2-phenylethenyl)anthracen-9-yl]ethenyl]phenyl]-N-[4-(2-phenylethenyl)phenyl]aniline has a molecular weight of 1475.76 g/mol, XLogP of 27.53, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(diethoxyphosphorylmethyl)anthracene;4-(N-(4-formylphenyl)-4-methylanilino)benzaldehyde;methane;4-methyl-N-[4-[2-[10-(2-phenylethenyl)anthracen-9-yl]ethenyl]phenyl]-N-[4-(2-phenylethenyl)phenyl]aniline is sourced from PubChem (CID 159250783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).